Ground-state properties of simple elements from GW calculations

被引：66

作者：

Kutepov, Andrey ^{[1
]}

Savrasov, Sergey Y. ^{[1
]}

Kotliar, Gabriel ^{[2
]}

机构：

[1] Univ Calif Davis, Dept Phys, Davis, CA 95616 USA

[2] Rutgers State Univ, Dept Phys, Piscataway, NJ 08856 USA

来源：

PHYSICAL REVIEW B | 2009年 / 80卷 / 04期

关键词：

SELF-CONSISTENT GW; ELECTRON-GAS; ENERGY; METALS; SEMICONDUCTORS; MOLECULES; ATOMS;

D O I：

10.1103/PhysRevB.80.041103

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A self-consistent implementation of Hedin's GW perturbation theory is introduced. This finite-temperature method uses Hartree-Fock wave functions obtained with full potential linear augmented plane-wave method to represent Green's function. With our approach we are able to calculate total energy as a function of the lattice parameter. Ground-state properties calculated for Na, Al, and Si compare well with experimental data.

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页数：4

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